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ENAMINE-ZINC04218999

 MMsINC code: MMs01536083
Type: Neutral
Formula: C10H12N2O6S
SMILES:   S(CCC(NC(=O)c1oc([N+](=O)[O-])cc1)C(O)=O)C
InChI:   InChI=1/C10H12N2O6S/c1-19-5-4-6(10(14)15)11-9(13)7-2-3-8(18-7)12(16)17/h2-3,6H,4-5H2,1H3,(H,11,13)(H,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.28 g/mol  logS: -3.57356  SlogP: 1.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105324  Sterimol/B1: 2.15545  Sterimol/B2: 3.30705  Sterimol/B3: 4.41089
  Sterimol/B4: 9.02603  Sterimol/L: 13.6262 
 
 Surface and Volume Properties
  Accessible surface: 510.295  Positive charged surface: 244.183  Negative charged surface: 266.112  Volume: 237.25
  Hydrophobic surface: 236.044  Hydrophilic surface: 274.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01536084
ENAMINE-ZINC04218999